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Binding energy (Affinity) estimated by AutoDock Vina (PDB: 2bmc)
| ||||||||
|---|---|---|---|---|---|---|---|---|
| Comp | R | R1 | Affinity (kcal/mol) | Log p | HBD | HBA | PSA | MR |
| P-6 | NO2 | 4-OCH3 | − 16.7 | 2.71 | 0 | 7 | 118.24 | 133.33 |
| P-20 | Br | 4-OCH3 | − 14.8 | 3.55 | 0 | 5 | 75.10 | 134.64 |
| VX-680 | − 25.6 | 4..87 | 3 | 7 | 49.46 | 136.36 | ||
